!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 Supported species : C Fe Ti random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = C | a0 = 3.37912273407 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.092309839360504e+00 1.092309839400646e+00 4.01423e-11 1.81245e-10 2 1.319831852488633e+00 1.319831852486938e+00 1.69531e-12 1.16031e-10 3 1.328900847922224e+00 1.328900847903296e+00 1.89289e-11 6.40963e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492184093843813e-01 1.492184096129404e-01 2.28559e-10 1.26276e-09 * 2 1.026997481233543e-01 1.026997481372450e-01 1.38907e-11 5.66153e-10 3 -2.288644405007068e+00 -2.288644404998035e+00 9.03366e-12 3.84925e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196775949974e+00 -1.448196776091709e+00 1.41735e-10 1.35832e-10 2 -8.832314185768425e-01 -8.832314185722874e-01 4.55513e-12 3.67996e-10 3 1.658459224346542e-01 1.658459224592046e-01 2.45504e-11 2.38806e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311818772295e+00 -3.628311818806388e+00 3.40927e-11 2.87242e-10 2 -4.591923051172550e-01 -4.591923050585138e-01 5.87411e-11 7.70945e-10 3 -1.207589754927170e+00 -1.207589754962832e+00 3.56617e-11 3.18501e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858700907490614e-01 6.858700906910781e-01 5.79833e-11 4.48760e-10 2 -5.153106385536610e-01 -5.153106385841043e-01 3.04433e-11 4.08574e-10 3 -2.258894210345281e+00 -2.258894210337658e+00 7.62324e-12 2.73674e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833512814407e-01 2.110833512785252e-01 2.91547e-12 5.18230e-11 2 -1.117054728443620e+00 -1.117054728461046e+00 1.74256e-11 1.69322e-10 3 -4.880986211114249e-01 -4.880986211333906e-01 2.19658e-11 7.87761e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431911692716014e-01 3.431911692480524e-01 2.35490e-11 1.86413e-10 2 -2.569399860037007e+00 -2.569399860034894e+00 2.11253e-12 3.88907e-10 3 -7.952249175851014e-01 -7.952249177492167e-01 1.64115e-10 2.89135e-09 * ----------------------------------------------------------------------------------------------------- 8 C 1 5.473820317653065e-02 5.473820314853188e-02 2.79988e-11 7.84533e-10 2 1.563464217983741e+00 1.563464218024326e+00 4.05849e-11 5.16995e-10 3 7.934802051926164e-01 7.934802052356091e-01 4.29927e-11 6.79867e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296245785854e+00 -3.464296245770587e+00 1.52665e-11 2.40358e-10 2 -3.424179713169598e+00 -3.424179713113353e+00 5.62448e-11 1.75806e-10 3 5.112564575362055e-02 5.112564577935549e-02 2.57349e-11 4.23126e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664835521117e+00 -1.408664835455183e+00 6.59341e-11 5.26824e-10 2 7.681547609521998e+00 7.681547609531997e+00 9.99822e-12 3.08244e-10 3 -4.728738633493307e+00 -4.728738633485623e+00 7.68363e-12 8.70815e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321598820062e+00 -3.218321598840324e+00 2.02625e-11 1.66847e-10 2 -4.704251278327102e+00 -4.704251278379131e+00 5.20295e-11 1.12784e-10 3 -1.919712274461801e+00 -1.919712274404451e+00 5.73501e-11 1.04939e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055339961322e+00 -2.993055339904127e+00 5.71951e-11 2.40158e-10 2 1.325975329724870e+00 1.325975329765103e+00 4.02329e-11 4.90634e-11 3 9.093392494550606e-01 9.093392494921417e-01 3.70811e-11 4.46898e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136015277857e+00 4.590136015357568e+00 7.97113e-11 2.94428e-10 2 -1.663281210614116e+00 -1.663281210558658e+00 5.54583e-11 3.97544e-10 3 -7.883992573841780e+00 -7.883992573965138e+00 1.23358e-10 5.55353e-09 * ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639133382226e+00 1.546639133390290e+00 8.06333e-12 7.35959e-10 2 1.382080156503346e-01 1.382080156287121e-01 2.16226e-11 2.47636e-10 3 -1.453227625772544e+00 -1.453227625785721e+00 1.31768e-11 4.21008e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784966198992e+00 8.683784965822184e+00 3.76808e-10 2.67520e-09 * 2 -5.423130009962056e+00 -5.423130010004462e+00 4.24061e-11 2.04206e-10 3 -3.414019990694016e-01 -3.414019991093615e-01 3.99599e-11 1.55217e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095052534564e+00 -5.498095052539834e+00 5.26956e-12 4.26835e-10 2 1.051576866281441e+01 1.051576866280936e+01 5.05018e-12 4.24045e-10 3 6.363586978735243e+00 6.363586978750724e+00 1.54809e-11 1.78284e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011762934139e+00 -2.888011762952291e+00 1.81517e-11 2.19671e-10 2 -3.584056086020091e+00 -3.584056086067763e+00 4.76721e-11 7.79852e-11 3 -1.094685418820623e+00 -1.094685418735060e+00 8.55627e-11 1.25247e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709253245612e+00 1.281709253192037e+00 5.35747e-11 3.33100e-10 2 2.089589210808779e+00 2.089589210847025e+00 3.82459e-11 2.36934e-10 3 -1.760938978690883e+00 -1.760938978654348e+00 3.65354e-11 1.07741e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561868523204e-01 7.049561867960631e-01 5.62573e-11 1.02776e-10 2 -2.849817403532473e+00 -2.849817403515268e+00 1.72049e-11 2.97284e-10 3 2.486429197975021e+00 2.486429197998711e+00 2.36904e-11 7.50506e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024541002529e+00 -2.087024541045731e+00 4.32019e-11 2.72053e-11 2 1.905507101452715e+00 1.905507101445789e+00 6.92624e-12 4.51910e-11 3 2.882481477313520e+00 2.882481477328422e+00 1.49019e-11 1.76992e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418634486840e-01 8.950418634438565e-01 4.82747e-12 2.71324e-09 * 2 -4.380691651886370e+00 -4.380691651947587e+00 6.12168e-11 1.95504e-10 3 2.298247760145431e+00 2.298247760151995e+00 6.56364e-12 2.80787e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679958181975e+00 6.172679958184594e+00 2.61924e-12 2.76441e-10 2 2.886466169665516e+00 2.886466169645211e+00 2.03055e-11 1.06377e-10 3 3.606962562095311e+00 3.606962562138644e+00 4.33333e-11 2.24789e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359061767634e+00 -1.080359061760420e+00 7.21423e-12 6.89227e-10 2 4.007065332995223e-01 4.007065332738697e-01 2.56526e-11 1.13573e-10 3 -1.587128413191637e+00 -1.587128413192058e+00 4.21219e-13 1.27491e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741909670479432e-01 2.741909669725554e-01 7.53878e-11 8.29733e-10 2 5.072928317850005e-01 5.072928318005996e-01 1.55991e-11 3.09467e-10 3 6.379951336275212e-01 6.379951335367607e-01 9.07605e-11 7.64166e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450093316372619e-01 1.450093316327453e-01 4.51664e-12 5.26631e-10 2 -1.320626048611905e+00 -1.320626048727116e+00 1.15211e-10 1.58032e-10 3 -1.732980159660812e+00 -1.732980159620378e+00 4.04341e-11 6.24845e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944270473331e+00 1.970944270463242e+00 1.00890e-11 1.49252e-10 2 2.387488458851984e+00 2.387488458876798e+00 2.48144e-11 5.49565e-11 3 -2.776032638552771e+00 -2.776032638641415e+00 8.86433e-11 2.77148e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179763624669e+00 -4.445179763633742e+00 9.07274e-12 2.09464e-10 2 7.159566721229342e-01 7.159566721602173e-01 3.72831e-11 5.31763e-10 3 2.367241232516115e+00 2.367241232599836e+00 8.37206e-11 3.95326e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705529689141e+00 -2.436705529640876e+00 4.82645e-11 3.56739e-10 2 2.496988115229412e-01 2.496988115282978e-01 5.35666e-12 2.94618e-09 * 3 4.099964345096689e+00 4.099964345172700e+00 7.60112e-11 4.06104e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.262999627725253e-02 9.262999622397244e-02 5.32801e-11 3.54044e-10 2 -3.175489452109034e+00 -3.175489452140580e+00 3.15463e-11 1.77492e-10 3 3.241923103245932e-01 3.241923104391112e-01 1.14518e-10 3.09723e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266654622442e+00 3.282266654623239e+00 7.97140e-13 1.88951e-10 2 -5.810755502496383e-01 -5.810755503034358e-01 5.37975e-11 2.25452e-10 3 -2.973366520691326e-01 -2.973366520444468e-01 2.46858e-11 3.78675e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882510484910571e-01 2.882510485159923e-01 2.49352e-11 1.31561e-10 2 9.345825297110149e-01 9.345825297352350e-01 2.42202e-11 5.84495e-10 3 -5.600674302016513e-01 -5.600674302201158e-01 1.84646e-11 3.37376e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571618002830e+00 2.131571617997073e+00 5.75673e-12 1.49778e-10 2 1.926003599683020e+00 1.926003599663473e+00 1.95470e-11 2.67193e-10 3 4.858901838214761e+00 4.858901838285295e+00 7.05338e-11 1.62017e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 5.75193e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.61109828949 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 6.531040542283582e-01 6.531040542265293e-01 1.82887e-12 6.36807e-11 2 8.774249598004535e-01 8.774249597979185e-01 2.53508e-12 6.22081e-11 3 7.915895900026751e-01 7.915895900401636e-01 3.74885e-11 2.57563e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.648397273308093e-01 -1.648397273324417e-01 1.63244e-12 3.83589e-10 2 -2.939735902712012e-01 -2.939735902724965e-01 1.29530e-12 1.10245e-10 3 1.013457736029473e+00 1.013457736017862e+00 1.16107e-11 1.46993e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -2.103127900955267e-01 -2.103127900948513e-01 6.75432e-13 5.58490e-10 2 1.115189169209329e+00 1.115189169219703e+00 1.03739e-11 1.01147e-10 3 4.597048224485133e-02 4.597048224661367e-02 1.76235e-12 4.14616e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.018879706021518e+00 1.018879706017699e+00 3.81939e-12 2.93312e-10 2 -5.188936709751336e-01 -5.188936709896717e-01 1.45380e-11 6.68495e-11 3 -4.781229623696068e-01 -4.781229623558874e-01 1.37195e-11 3.84679e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -4.186260108589668e-01 -4.186260108608338e-01 1.86706e-12 3.19389e-11 2 9.013231405714893e-01 9.013231405480522e-01 2.34371e-11 2.44494e-10 3 6.323189288606079e-01 6.323189288581631e-01 2.44482e-12 1.87895e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.510662175774223e-01 -2.510662175560156e-01 2.14067e-11 1.59749e-10 2 -5.076535333563751e-01 -5.076535333566190e-01 2.43916e-13 2.83535e-10 3 6.671841371630061e-01 6.671841371388311e-01 2.41750e-11 2.71330e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -7.050985767099838e-01 -7.050985767122564e-01 2.27263e-12 6.76723e-11 2 8.032110630115636e-01 8.032110629869191e-01 2.46445e-11 3.42220e-10 3 3.211980520765462e-01 3.211980520717197e-01 4.82653e-12 1.16762e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.522557145119818e+00 1.522557145078436e+00 4.13825e-11 4.95126e-11 2 -2.726938564853837e-01 -2.726938564964991e-01 1.11154e-11 2.93991e-10 3 -1.788644655248389e+00 -1.788644655180140e+00 6.82487e-11 6.51747e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.739821545403645e-01 8.739821545393635e-01 1.00109e-12 2.60684e-10 2 -1.064761524915681e-01 -1.064761524750728e-01 1.64953e-11 1.25364e-10 3 7.654026666697596e-01 7.654026666695032e-01 2.56462e-13 2.64140e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -2.311972371195812e-01 -2.311972370910814e-01 2.84998e-11 9.32712e-11 2 -8.959518975261801e-01 -8.959518975398010e-01 1.36209e-11 1.48893e-10 3 8.210500897048759e-01 8.210500897186174e-01 1.37415e-11 1.99899e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.147401796676957e+00 -1.147401796661318e+00 1.56388e-11 2.48660e-10 2 6.483225722907818e-02 6.483225721905357e-02 1.00246e-11 1.14008e-10 3 -8.138512191639831e-01 -8.138512191542443e-01 9.73877e-12 4.78959e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 8.505617748164237e-01 8.505617748042898e-01 1.21338e-11 1.20353e-10 2 -9.857250556902665e-01 -9.857250556721484e-01 1.81181e-11 7.49394e-11 3 3.195223015788420e-02 3.195223015755995e-02 3.24255e-13 1.49251e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.255655859225332e+00 -1.255655859236778e+00 1.14453e-11 2.48124e-09 * 2 2.919997520397041e-01 2.919997520685217e-01 2.88176e-11 7.69392e-10 3 -5.335577524261738e-01 -5.335577524279947e-01 1.82099e-12 5.78264e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.464929031355800e-01 -4.464929031354656e-01 1.14464e-13 6.33015e-11 2 -4.384586275756288e-01 -4.384586275740472e-01 1.58157e-12 8.42417e-11 3 3.818586333216291e-01 3.818586333753572e-01 5.37281e-11 2.40890e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.959785091790288e+00 1.959785091782272e+00 8.01603e-12 1.83747e-09 2 -7.122941752179162e-01 -7.122941751859766e-01 3.19396e-11 5.70243e-10 3 -1.045637546246873e+00 -1.045637546275332e+00 2.84599e-11 5.83265e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.801068857835813e-01 -1.801068857644821e-01 1.90992e-11 7.54551e-10 2 -2.956544313831435e-01 -2.956544313956369e-01 1.24934e-11 4.91390e-09 * 3 4.811994253478682e-01 4.811994253794658e-01 3.15976e-11 1.07445e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.033848136164045e-01 9.033848136090938e-01 7.31071e-12 1.34133e-10 2 8.952420696131970e-01 8.952420696031557e-01 1.00413e-11 1.69796e-10 3 -2.883219495331383e-02 -2.883219495318796e-02 1.25875e-13 7.03104e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.079807186896343e+00 -3.079807186912110e+00 1.57674e-11 4.13153e-10 2 1.189935197751182e+00 1.189935197751341e+00 1.59428e-13 1.09424e-09 3 -8.173858424955780e-01 -8.173858425658000e-01 7.02221e-11 1.04502e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.391334712489799e+00 -2.391334712430664e+00 5.91354e-11 5.47249e-10 2 -1.761084935583567e+00 -1.761084935558505e+00 2.50624e-11 2.74053e-10 3 8.504265170845846e-01 8.504265171184857e-01 3.39011e-11 1.59760e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.637878402267143e-01 6.637878402209829e-01 5.73142e-12 9.74973e-11 2 1.930105400271941e-01 1.930105400407897e-01 1.35956e-11 2.24483e-10 3 -8.415752285975215e-01 -8.415752285940243e-01 3.49720e-12 8.96995e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 8.078340374079135e-01 8.078340374063979e-01 1.51557e-12 3.83636e-10 2 -1.472119461574398e+00 -1.472119461636984e+00 6.25853e-11 5.72630e-10 3 -1.314707959020620e+00 -1.314707958990665e+00 2.99554e-11 8.39999e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.029171119947934e+00 2.029171119981493e+00 3.35598e-11 4.77505e-10 2 -3.499312642146030e-01 -3.499312642463501e-01 3.17471e-11 3.46716e-10 3 -2.462500797323344e+00 -2.462500797358285e+00 3.49405e-11 1.58514e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.115600321610586e-01 -6.115600321477337e-01 1.33249e-11 6.84371e-11 2 3.699260587857180e-01 3.699260587729410e-01 1.27771e-11 1.81379e-10 3 -3.593079105320570e-01 -3.593079105179025e-01 1.41545e-11 1.29205e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.391609462629713e+00 1.391609462557405e+00 7.23075e-11 1.92174e-09 * 2 2.764061312428298e+00 2.764061312339174e+00 8.91238e-11 5.26471e-10 3 3.032583048243477e+00 3.032583048175544e+00 6.79337e-11 2.98526e-09 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 7.927522666315451e-01 7.927522666073012e-01 2.42438e-11 1.96144e-10 2 -7.751910631873001e-01 -7.751910632006831e-01 1.33830e-11 4.40159e-10 3 -1.266265955368407e+00 -1.266265955359622e+00 8.78453e-12 5.24262e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.664887420978099e-01 2.664887420946878e-01 3.12206e-12 2.42689e-09 * 2 -6.881318362560247e-01 -6.881318362536812e-01 2.34346e-12 1.58639e-10 3 -5.679606360104247e-01 -5.679606360797904e-01 6.93657e-11 1.83694e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 3.182914362764775e-01 3.182914362995116e-01 2.30341e-11 7.50351e-10 2 -2.502423160122464e+00 -2.502423160114654e+00 7.80975e-12 3.31255e-09 * 3 -4.608245327462449e-01 -4.608245327675419e-01 2.12970e-11 2.67660e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.425401536784133e+00 -1.425401536755112e+00 2.90206e-11 3.31483e-10 2 1.751051153778162e+00 1.751051153750292e+00 2.78695e-11 4.06511e-10 3 9.964767895750029e-01 9.964767896046468e-01 2.96440e-11 1.94192e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.942361039938250e+00 -1.942361039939546e+00 1.29652e-12 5.03802e-10 2 7.063143074406726e-01 7.063143074351173e-01 5.55533e-12 8.20352e-10 3 2.600003459840107e+00 2.600003459852012e+00 1.19056e-11 7.88852e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.245444447402087e-01 -5.245444447418514e-01 1.64269e-12 2.93230e-10 2 -2.969168511491234e-01 -2.969168511946148e-01 4.54914e-11 5.20375e-11 3 4.351670832640399e-01 4.351670832408915e-01 2.31483e-11 2.38685e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -7.810225907865143e-01 -7.810225907785430e-01 7.97129e-12 9.24348e-11 2 4.064624893691700e-01 4.064624893866499e-01 1.74799e-11 1.23079e-10 3 -5.447882256961722e-01 -5.447882256696591e-01 2.65131e-11 1.20939e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.714639902958764e+00 1.714639902985028e+00 2.62643e-11 4.48118e-10 2 5.435900920050660e-01 5.435900919623563e-01 4.27097e-11 5.94199e-10 3 -5.438754513876768e-01 -5.438754512367694e-01 1.50907e-10 1.38650e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 2.77467e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.13300228119 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 6.481859241066603e-01 6.481859240990699e-01 7.59037e-12 7.42361e-11 2 6.234380752654664e-01 6.234380752509355e-01 1.45308e-11 1.09945e-10 3 8.401756641721401e-01 8.401756641339301e-01 3.82100e-11 1.66449e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -8.015484887532559e-01 -8.015484887657094e-01 1.24535e-11 2.18112e-10 2 -3.267028760292632e-01 -3.267028760629183e-01 3.36551e-11 7.42247e-11 3 2.614574471755618e-01 2.614574471755322e-01 2.95874e-14 1.40594e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -3.557923165987622e-01 -3.557923165808574e-01 1.79048e-11 5.47726e-11 2 6.192830238283221e-01 6.192830238196849e-01 8.63720e-12 1.15263e-10 3 -2.184057583862119e+00 -2.184057583854310e+00 7.80842e-12 5.22276e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.000326738725376e+00 -1.000326738737614e+00 1.22373e-11 1.36716e-10 2 -5.765905286161451e-01 -5.765905286019914e-01 1.41537e-11 1.07288e-10 3 -1.593850005238004e+00 -1.593850005249881e+00 1.18765e-11 1.70075e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.620684119750692e+00 -1.620684119746075e+00 4.61764e-12 2.01577e-10 2 -5.186210967817114e-01 -5.186210968062831e-01 2.45717e-11 2.26530e-10 3 -1.260030627551142e+00 -1.260030627553561e+00 2.41962e-12 2.26021e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 2.083675314644659e-01 2.083675314727146e-01 8.24871e-12 1.37373e-10 2 6.055050722052771e-01 6.055050722074610e-01 2.18392e-12 7.82141e-11 3 -2.096110559111647e-01 -2.096110559094426e-01 1.72212e-12 2.26855e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 6.746203776564182e-01 6.746203776478630e-01 8.55527e-12 1.37767e-10 2 2.124241385927779e-01 2.124241385907230e-01 2.05491e-12 1.77174e-10 3 1.192821449002042e+00 1.192821448945575e+00 5.64671e-11 1.02106e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 7.274332040669717e-01 7.274332039976812e-01 6.92905e-11 1.61773e-10 2 -9.820524517750387e-01 -9.820524517780431e-01 3.00437e-12 1.24691e-11 3 3.839505373954992e-01 3.839505374306852e-01 3.51860e-11 2.39078e-09 * ----------------------------------------------------------------------------------------------------- 9 Ti 1 -1.257256555933934e-01 -1.257256555594018e-01 3.39916e-11 1.68842e-10 2 -3.131860467639387e-01 -3.131860467430218e-01 2.09169e-11 7.46432e-11 3 -2.532310230329393e-01 -2.532310230443367e-01 1.13974e-11 1.45393e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.604016327965145e-01 1.604016327894476e-01 7.06685e-12 1.00775e-10 2 3.407764405224885e-01 3.407764405269065e-01 4.41802e-12 1.77116e-10 3 -5.996794391788469e-01 -5.996794391852933e-01 6.44640e-12 4.03966e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.149900283848123e+00 1.149900283847986e+00 1.37224e-13 7.07887e-11 2 -1.151368680729585e+00 -1.151368680731633e+00 2.04770e-12 1.12990e-09 * 3 3.914712657943902e-01 3.914712657917371e-01 2.65310e-12 7.37427e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.724568595406728e-01 -7.724568595591171e-01 1.84444e-11 8.34751e-11 2 1.026854534846375e+00 1.026854534850429e+00 4.05365e-12 5.37480e-10 3 -8.118706564872985e-02 -8.118706564846484e-02 2.65010e-13 8.30158e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -5.289318489887760e-01 -5.289318489897334e-01 9.57456e-13 4.62216e-10 2 -1.215719672747739e+00 -1.215719672758225e+00 1.04858e-11 1.27978e-09 * 3 6.080707688794251e-01 6.080707689077883e-01 2.83632e-11 2.07899e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 5.217533271323500e-01 5.217533271337917e-01 1.44174e-12 3.51285e-11 2 8.416690999168392e-01 8.416690999172268e-01 3.87579e-13 9.40847e-12 3 -4.667134075211997e-01 -4.667134075229977e-01 1.79795e-12 2.85744e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.704836550444135e-01 -5.704836550709232e-01 2.65098e-11 1.74724e-10 2 -9.144984136607538e-01 -9.144984136401296e-01 2.06242e-11 5.58991e-11 3 -1.354208913750505e+00 -1.354208913756893e+00 6.38845e-12 1.16452e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 1.066486217480958e-01 1.066486217086268e-01 3.94689e-11 1.63111e-10 2 1.503519180186528e+00 1.503519180190606e+00 4.07763e-12 3.03692e-10 3 9.058109747612642e-01 9.058109746748699e-01 8.63942e-11 2.39144e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -5.844924876402330e-01 -5.844924876371017e-01 3.13127e-12 2.22821e-10 2 -2.872051706724084e-01 -2.872051706945467e-01 2.21383e-11 2.47996e-10 3 4.205035790688250e-01 4.205035790581858e-01 1.06392e-11 1.49052e-09 * ----------------------------------------------------------------------------------------------------- 18 Ti 1 1.018892564515913e+00 1.018892564495497e+00 2.04163e-11 1.82749e-10 2 -4.104173131712678e-02 -4.104173131655885e-02 5.67928e-13 8.07314e-11 3 1.579530312734866e+00 1.579530312739358e+00 4.49241e-12 9.55529e-10 * ----------------------------------------------------------------------------------------------------- 19 Ti 1 -5.430904389182178e-01 -5.430904389237508e-01 5.53291e-12 1.64318e-10 2 -6.826927145272397e-01 -6.826927145303507e-01 3.11107e-12 1.41100e-10 3 -3.534092919725511e-01 -3.534092919485803e-01 2.39708e-11 2.54645e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 2.517715438348653e-01 2.517715438066949e-01 2.81704e-11 1.92891e-10 2 -1.877883769434960e-01 -1.877883769360699e-01 7.42612e-12 4.80399e-10 3 -4.264447598392478e-01 -4.264447598320574e-01 7.19041e-12 5.21290e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.305793496747821e+00 1.305793496710626e+00 3.71949e-11 9.28977e-11 2 6.382452084910337e-01 6.382452084667921e-01 2.42416e-11 1.13862e-10 3 1.963838046691965e+00 1.963838046689074e+00 2.89102e-12 9.72911e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -7.425425902262761e-01 -7.425425902188675e-01 7.40863e-12 2.43201e-10 2 -4.741721620163777e-01 -4.741721619252685e-01 9.11092e-11 2.40871e-10 3 7.910969301253101e-01 7.910969301310552e-01 5.74507e-12 1.99088e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -8.667525784594003e-01 -8.667525784887155e-01 2.93151e-11 2.25487e-10 2 3.937288571382255e-01 3.937288571582035e-01 1.99780e-11 1.81921e-11 3 -4.264814175088849e-01 -4.264814175008359e-01 8.04901e-12 1.41058e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.389666460144142e+00 1.389666460143934e+00 2.08056e-13 2.38918e-10 2 9.375801508828572e-01 9.375801508688067e-01 1.40504e-11 2.03685e-10 3 -8.635682800276496e-01 -8.635682799961510e-01 3.14986e-11 2.96531e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -8.559719298596030e-01 -8.559719298770180e-01 1.74150e-11 2.88783e-10 2 5.539094530338440e-01 5.539094530492317e-01 1.53877e-11 1.58152e-10 3 2.647217552076460e-01 2.647217552184822e-01 1.08362e-11 1.67890e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.389512453386580e+00 -1.389512453369168e+00 1.74123e-11 3.42446e-10 2 -9.933460422675919e-01 -9.933460422694542e-01 1.86229e-12 1.61048e-10 3 -4.282152758045180e-01 -4.282152758036391e-01 8.78853e-13 3.98531e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.942296506287981e-01 3.942296506011223e-01 2.76758e-11 6.95518e-11 2 7.289313709705826e-01 7.289313709481784e-01 2.24042e-11 2.86094e-10 3 -5.191793202231034e-01 -5.191793202338423e-01 1.07389e-11 1.40634e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 2.371280478889921e-01 2.371280478871944e-01 1.79770e-12 3.14907e-11 2 -2.841949316904805e-01 -2.841949316520443e-01 3.84363e-11 3.30473e-10 3 -2.416399480666175e-01 -2.416399480616555e-01 4.96203e-12 1.16746e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.523474949888362e+00 1.523474949854400e+00 3.39622e-11 7.01514e-11 2 -4.814859286755349e-01 -4.814859286604306e-01 1.51043e-11 1.94444e-10 3 1.863888754535012e-01 1.863888754577880e-01 4.28688e-12 3.01383e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 7.406151323871055e-03 7.406151316785543e-03 7.08551e-12 6.31390e-10 2 6.274152679175384e-01 6.274152679394596e-01 2.19211e-11 8.79657e-11 3 1.225500370968118e+00 1.225500370985700e+00 1.75817e-11 1.78599e-09 * ----------------------------------------------------------------------------------------------------- 31 Ti 1 -5.655071306532484e-01 -5.655071306632034e-01 9.95493e-12 1.09644e-10 2 4.404667912143961e-02 4.404667911625385e-02 5.18576e-12 3.87558e-11 3 -5.797697919793350e-01 -5.797697919866776e-01 7.34257e-12 2.15141e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 9.981455243465369e-01 9.981455243430557e-01 3.48122e-12 3.25091e-11 2 -2.666597277051649e-01 -2.666597277008432e-01 4.32171e-12 5.00471e-11 3 8.259392296860034e-01 8.259392296739316e-01 1.20718e-11 1.04646e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 9.56706e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Fe Ti | a0 = 3.48542712669 | (Configuration in file "config-CFeTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.759518346180975e+00 1.759518346174447e+00 6.52856e-12 5.50300e-11 2 3.091137844407703e+00 3.091137844424138e+00 1.64353e-11 4.99371e-09 * 3 2.710533228176856e+00 2.710533228174438e+00 2.41807e-12 2.53837e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -2.780511881961576e+00 -2.780511881889096e+00 7.24802e-11 3.11894e-10 2 -3.853517023396086e+00 -3.853517023488056e+00 9.19691e-11 1.01820e-10 3 -2.640979601805249e+00 -2.640979601903781e+00 9.85323e-11 6.18270e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -1.399928070468089e-01 -1.399928071283189e-01 8.15100e-11 1.40078e-10 2 -8.842582479372121e-01 -8.842582480437096e-01 1.06497e-10 1.66666e-10 3 1.427456482932168e-01 1.427456482252903e-01 6.79266e-11 3.01366e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.626704920593503e-01 1.626704920985613e-01 3.92111e-11 4.27311e-10 2 -1.943529948334421e+00 -1.943529948340037e+00 5.61595e-12 1.80851e-10 3 -6.087517707637007e-01 -6.087517707512099e-01 1.24908e-11 1.21497e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -5.313459026048136e-01 -5.313459026321028e-01 2.72892e-11 1.51361e-10 2 -1.895341666135544e+00 -1.895341666119941e+00 1.56035e-11 9.46727e-11 3 7.158225219108211e-02 7.158225219014919e-02 9.32920e-13 1.25579e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 9.253425529936135e-01 9.253425530004240e-01 6.81055e-12 5.37241e-10 2 6.426681877444069e-01 6.426681877037035e-01 4.07034e-11 6.87348e-10 3 -3.378376204713829e-01 -3.378376204517245e-01 1.96584e-11 2.99283e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -3.030154549284497e+00 -3.030154549287940e+00 3.44347e-12 1.92943e-09 * 2 2.974565560501291e+00 2.974565560540037e+00 3.87459e-11 4.41042e-10 3 -1.908549917001858e-02 -1.908549916605115e-02 3.96744e-12 2.56958e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.642760347597822e+00 -1.642760347665210e+00 6.73879e-11 4.48784e-10 2 1.506410484970959e+00 1.506410484997090e+00 2.61313e-11 1.77366e-10 3 2.617418690329505e+00 2.617418690372422e+00 4.29168e-11 5.85709e-12 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.434466069177076e-01 -3.434466069430240e-01 2.53164e-11 2.28163e-10 2 -1.319341648403625e+00 -1.319341648382977e+00 2.06475e-11 1.15911e-10 3 -2.430429348790569e+00 -2.430429348789359e+00 1.21014e-12 6.89657e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 1.172670415862073e+00 1.172670415855428e+00 6.64513e-12 4.19473e-10 2 -6.664142066836900e-01 -6.664142066677804e-01 1.59096e-11 7.31600e-10 3 1.174170010664152e+00 1.174170010631504e+00 3.26479e-11 1.16038e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.086013865294880e+00 -1.086013865314371e+00 1.94911e-11 2.09567e-10 2 -6.813079265617517e-02 -6.813079265903707e-02 2.86191e-12 3.19880e-10 3 -1.301629959696704e+00 -1.301629959730307e+00 3.36036e-11 1.13707e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -2.522397892780928e+00 -2.522397892783455e+00 2.52776e-12 4.00360e-10 2 1.590638565803086e+00 1.590638565797377e+00 5.70943e-12 2.21797e-10 3 -4.269045520985461e-01 -4.269045520994487e-01 9.02611e-13 1.98395e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 3.795946392841560e+00 3.795946392830178e+00 1.13820e-11 3.53155e-10 2 1.596196426211164e-01 1.596196427114022e-01 9.02858e-11 1.74048e-10 3 -8.770161631931087e-01 -8.770161633261364e-01 1.33028e-10 5.89241e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -2.304027601882063e+00 -2.304027601884637e+00 2.57439e-12 4.15676e-11 2 -6.622712478361367e-01 -6.622712478322744e-01 3.86224e-12 3.25470e-10 3 6.388260696781098e-01 6.388260696583142e-01 1.97956e-11 2.54033e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -9.448916662313971e-01 -9.448916662358456e-01 4.44855e-12 1.39846e-11 2 3.763091458748216e+00 3.763091458713285e+00 3.49312e-11 4.11089e-10 3 2.106058913305564e+00 2.106058913265364e+00 4.02003e-11 3.88058e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 1.676937577097706e+00 1.676937577004479e+00 9.32261e-11 3.90895e-10 2 2.888188137584449e+00 2.888188137632152e+00 4.77032e-11 7.71954e-10 3 -3.408104621967028e+00 -3.408104621920221e+00 4.68070e-11 4.29497e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.487573175528864e+00 1.487573175504306e+00 2.45588e-11 1.46398e-10 2 -6.403217960006535e-02 -6.403217958447689e-02 1.55885e-11 5.91010e-11 3 -1.226242458087106e+00 -1.226242458105202e+00 1.80955e-11 4.33598e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.287212353073415e+00 -1.287212353057293e+00 1.61229e-11 3.78721e-10 2 -8.118802510510498e+00 -8.118802510548965e+00 3.84670e-11 5.04297e-10 3 -6.659053776451091e+00 -6.659053776485029e+00 3.39382e-11 2.36971e-09 * ----------------------------------------------------------------------------------------------------- 19 Ti 1 -1.115174043556406e+00 -1.115174043541448e+00 1.49578e-11 2.94414e-10 2 -2.117871574196010e+00 -2.117871574277302e+00 8.12919e-11 1.06711e-10 3 -4.619617408295364e-01 -4.619617408510582e-01 2.15218e-11 3.73877e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 7.110922339657751e-01 7.110922339913509e-01 2.55758e-11 5.08946e-10 2 3.131589089870276e+00 3.131589089795731e+00 7.45448e-11 7.86087e-10 3 -1.484080287581262e+00 -1.484080287573899e+00 7.36300e-12 5.46321e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.954728998513541e+00 -1.954728998535822e+00 2.22811e-11 1.48830e-10 2 -2.079814098513350e+00 -2.079814098542514e+00 2.91642e-11 9.10929e-11 3 3.170335264804380e-02 3.170335254163363e-02 1.06410e-10 4.81188e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 2.908509776494435e+00 2.908509776498913e+00 4.47775e-12 8.98477e-11 2 3.233132928920497e-01 3.233132928978837e-01 5.83400e-12 7.76840e-11 3 9.652889853176280e-01 9.652889852487685e-01 6.88595e-11 1.11159e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.648004027167127e-01 -4.648004027986362e-01 8.19235e-11 1.37102e-09 * 2 3.318660533701813e-01 3.318660533328652e-01 3.73161e-11 3.15162e-10 3 -1.838416164106918e+00 -1.838416164053456e+00 5.34619e-11 1.16063e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 3.201379639518740e+00 3.201379639509867e+00 8.87335e-12 3.26483e-06 * 2 -3.162479919257170e+00 -3.162479919215009e+00 4.21609e-11 8.67353e-10 3 2.438054801536496e+00 2.438054801537668e+00 1.17151e-12 1.54716e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.229121127527412e+00 -2.229121127542314e+00 1.49014e-11 6.41247e-10 2 -5.451283164986442e-01 -5.451283165296941e-01 3.10498e-11 2.63825e-10 3 8.000320329774773e-01 8.000320329828506e-01 5.37337e-12 3.32111e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.311469714158232e+00 1.311469714125830e+00 3.24021e-11 2.54847e-10 2 1.302011441375194e+00 1.302011441531193e+00 1.55999e-10 1.74654e-10 3 3.918198336033766e+00 3.918198335937646e+00 9.61200e-11 2.78586e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -4.593137309531859e+00 -4.593137309517045e+00 1.48139e-11 4.65793e-10 2 5.621478537789722e+00 5.621478537794281e+00 4.55902e-12 2.64426e-10 3 7.836361649915430e+00 7.836361649913077e+00 2.35278e-12 2.18297e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.882718744526989e-01 1.882718744430682e-01 9.63077e-12 2.06214e-10 2 2.535480542997401e-02 2.535480541802653e-02 1.19475e-11 5.44409e-10 3 9.681360816615753e-02 9.681360814683145e-02 1.93261e-11 1.97809e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 3.774042294807308e+00 3.774042294794992e+00 1.23164e-11 3.28717e-10 2 -2.945945697000681e+00 -2.945945697065387e+00 6.47056e-11 3.09751e-10 3 -3.012317722135158e+00 -3.012317722100299e+00 3.48588e-11 1.74176e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.444195077665698e+00 1.444195077623035e+00 4.26630e-11 1.31982e-10 2 -8.648123411236630e-01 -8.648123411025822e-01 2.10808e-11 1.25736e-10 3 -3.940671942638611e-01 -3.940671942502014e-01 1.36597e-11 2.17056e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 2.329773362588242e+00 2.329773362617306e+00 2.90643e-11 1.23591e-10 2 1.756162447534804e+00 1.756162447542789e+00 7.98517e-12 8.94773e-11 3 3.103850029412927e-01 3.103850029486600e-01 7.36733e-12 1.59275e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 1.203244303065670e-01 1.203244303057728e-01 7.94115e-13 3.95906e-11 2 2.083595867439546e+00 2.083595867445212e+00 5.66613e-12 3.00628e-10 3 1.268705899236461e+00 1.268705899223954e+00 1.25062e-11 1.44377e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 3.35643e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.35643e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.35643e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.